N,2-dimethyl-5-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 785660
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: n12c(nc(cc1N(Cc1n(cnn1)C(C)C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N(Cc1nncn1C(C)C)C)c1ccccc1
• InChI: InChI=1S/C20H23N7/c1-14(2)26-13-21-23-19(26)12-25(4)20-11-17(16-8-6-5-7-9-16)22-18-10-15(3)24-27(18)20/h5-11,13-14H,12H2,1-4H3
• InChIKey: BZUFZOSFXMJNDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-5-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,2-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,2-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7301
• LogD (pH = 7.4): 2.7305248
• Log P: 2.7305303
• 摩尔折射率: 117.9859 cm^3
• 极化性: 40.89417 Å^3

Provided by Chembridge

• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.36